Detailed information for compound 78850

Basic information

Technical information
  • TDR Targets ID: 78850
  • Name: N-[2-[(2R)-1-(hydroxyamino)-1-oxopropan-2-yl] -1,1-dioxo-4,5-dihydro-3H-benzo[f][1,2,5]thia diazepin-7-yl]-3,5-dimethylbenzamide
  • MW: 432.493 | Formula: C20H24N4O5S
  • H donors: 4 H acceptors: 5 LogP: 1.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H](N1CCNc2c(S1(=O)=O)ccc(c2)NC(=O)c1cc(C)cc(c1)C)C
  • InChi: 1S/C20H24N4O5S/c1-12-8-13(2)10-15(9-12)20(26)22-16-4-5-18-17(11-16)21-6-7-24(30(18,28)29)14(3)19(25)23-27/h4-5,8-11,14,21,27H,6-7H2,1-3H3,(H,22,26)(H,23,25)/t14-/m1/s1
  • InChiKey: AVYWYSFUVCHTCM-CQSZACIVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[(1R)-2-(hydroxyamino)-1-methyl-2-oxo-ethyl]-1,1-dioxo-4,5-dihydro-3H-benzo[f][1,2,5]thiadiazepin-7-yl]-3,5-dimethyl-benzamide
  • N-[2-[(1R)-2-(hydroxyamino)-1-methyl-2-oxoethyl]-1,1-dioxo-4,5-dihydro-3H-benzo[f][1,2,5]thiadiazepin-7-yl]-3,5-dimethylbenzamide
  • N-[2-[(2R)-1-(hydroxyamino)-1-oxo-propan-2-yl]-1,1-dioxo-4,5-dihydro-3H-benzo[f][1,2,5]thiadiazepin-7-yl]-3,5-dimethyl-benzamide
  • N-[2-[(1R)-2-(hydroxyamino)-2-keto-1-methyl-ethyl]-1,1-diketo-4,5-dihydro-3H-benzo[f][1,2,5]thiadiazepin-7-yl]-3,5-dimethyl-benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Hemopexin family protein 0.0097 0.1357 0.1962
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0096 0.1337 0.5449
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0039 0.0001 0.0001
Echinococcus granulosus a disintegrin and metalloproteinase with 0.0105 0.1549 0.224
Brugia malayi GH02984p 0.0336 0.6914 1
Schistosoma mansoni thyroid hormone receptor 0.0179 0.3266 0.4724
Onchocerca volvulus Matrilysin homolog 0.0068 0.0691 0.2627
Brugia malayi Matrixin family protein 0.0068 0.0691 0.1
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0105 0.1549 0.224
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0107 0.1587 1
Schistosoma mansoni hypothetical protein 0.0097 0.1357 0.1962
Loa Loa (eye worm) thioredoxin reductase 0.0042 0.008 0.008
Loa Loa (eye worm) matrixin family protein 0.0165 0.2949 0.2949
Brugia malayi Matrixin family protein 0.0068 0.0691 0.1
Echinococcus granulosus adam 17 protease 0.0245 0.4804 0.6948
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0107 0.1587 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0083 0.1038 0.6357
Echinococcus granulosus thioredoxin glutathione reductase 0.0043 0.0093 0.0135
Loa Loa (eye worm) hypothetical protein 0.0068 0.0691 0.0691
Loa Loa (eye worm) glutathione reductase 0.0042 0.008 0.008
Toxoplasma gondii thioredoxin reductase 0.0042 0.008 0.5
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0096 0.1337 0.8342
Brugia malayi Thioredoxin reductase 0.0042 0.008 0.0116
Trypanosoma cruzi trypanothione reductase, putative 0.0042 0.008 0.5
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0096 0.1337 0.8342
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.014 0.2365 0.342
Echinococcus multilocularis thioredoxin glutathione reductase 0.0043 0.0093 0.0135
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0237 0.4607 0.4607
Echinococcus granulosus high affinity choline transporter 1 0.0336 0.6914 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0096 0.1337 0.8342
Echinococcus multilocularis a disintegrin and metalloproteinase with 0.0105 0.1549 0.224
Loa Loa (eye worm) matrixin family protein 0.0152 0.2631 0.2631
Onchocerca volvulus 0.0097 0.1357 0.5157
Schistosoma mansoni hypothetical protein 0.0189 0.3495 0.5055
Echinococcus granulosus geminin 0.0189 0.3495 0.5055
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.01 0.1426 0.2063
Loa Loa (eye worm) hypothetical protein 0.0068 0.0691 0.0691
Leishmania major trypanothione reductase 0.0042 0.008 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.0691 0.0691
Trypanosoma brucei trypanothione reductase 0.0042 0.008 0.5
Plasmodium falciparum glutathione reductase 0.0042 0.008 0.5
Plasmodium falciparum thioredoxin reductase 0.0042 0.008 0.5
Loa Loa (eye worm) hypothetical protein 0.0336 0.6914 0.6914
Brugia malayi follicle stimulating hormone receptor 0.0237 0.4607 0.6663
Brugia malayi metalloprotease disintegrin 16 with thrombospondin type I motif 0.0105 0.1549 0.224
Echinococcus multilocularis high affinity choline transporter 1 0.0336 0.6914 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0179 0.3266 0.4724
Echinococcus multilocularis adam 17 protease 0.0223 0.4287 0.62
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0107 0.1587 1
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0096 0.1337 0.8342
Schistosoma mansoni hypothetical protein 0.014 0.2365 0.342
Echinococcus multilocularis adam 0.0039 0.0001 0.0001
Onchocerca volvulus Matrilysin homolog 0.0152 0.2631 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0068 0.0691 0.1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0083 0.1038 0.1502
Brugia malayi hypothetical protein 0.0039 0.0001 0.0001
Brugia malayi Matrixin family protein 0.0068 0.0691 0.1
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.014 0.2365 0.342
Mycobacterium tuberculosis Probable reductase 0.0096 0.1337 0.8342
Mycobacterium tuberculosis Probable dehydrogenase 0.0096 0.1337 0.8342
Brugia malayi glutathione reductase 0.0042 0.008 0.0116
Schistosoma mansoni hypothetical protein 0.0189 0.3495 0.5055
Schistosoma mansoni thyroid hormone receptor 0.0179 0.3266 0.4724
Echinococcus granulosus adam 0.0039 0.0001 0.0001
Mycobacterium tuberculosis Probable oxidoreductase 0.0107 0.1587 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0152 0.2631 1
Loa Loa (eye worm) matrix metalloproteinase 0.0068 0.0691 0.0691
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.014 0.2354 0.3405
Brugia malayi Matrixin family protein 0.0165 0.2949 0.4265
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0249 0.4888 0.707
Plasmodium vivax glutathione reductase, putative 0.0042 0.008 0.5
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.014 0.2354 0.3405
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.4287 0.62
Echinococcus multilocularis geminin 0.0189 0.3495 0.5055
Brugia malayi Matrixin family protein 0.0068 0.0691 0.1
Schistosoma mansoni high-affinity choline transporter 0.0336 0.6914 1
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.008 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0249 0.4888 0.707
Mycobacterium ulcerans hydrolase 0.0083 0.1038 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.1038 0.1038
Onchocerca volvulus 0.0068 0.0691 0.2627

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 94 nM In vitro inhibitory activity against broad spectrum matrix metalloproteinase-2 (MMP-2) ChEMBL. 12723945
Ki (binding) = 94 nM In vitro inhibitory activity against broad spectrum matrix metalloproteinase-2 (MMP-2) ChEMBL. 12723945
Ki (binding) = 993 nM In vitro inhibitory activity against broad spectrum matrix metalloproteinase-9 (MMP-9) ChEMBL. 12723945
Ki (binding) = 993 nM In vitro inhibitory activity against broad spectrum matrix metalloproteinase-9 (MMP-9) ChEMBL. 12723945
Ki (binding) > 4949 nM In vitro inhibitory activity against broad spectrum matrix metalloproteinase-1(MMP-1) ChEMBL. 12723945
Ki (binding) > 4949 nM In vitro inhibitory activity against broad spectrum matrix metalloproteinase-1(MMP-1) ChEMBL. 12723945
Ki (binding) > 10010 nM In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE) ChEMBL. 12723945
Ki (binding) > 10010 nM In vitro inhibitory activity against porcine tumor necrosis factor alpha converting enzyme (pTACE) ChEMBL. 12723945
NT (functional) Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC). ChEMBL. 12723945
NT (functional) In vitro ability compound to suppress the formation of TNF-aplha in human whole blood assay (WBA); NT means not tested ChEMBL. 12723945
NT (functional) 0 Ability to suppress the formation of TNF-aplha in human peripheral blood mononuclear cell assay(PBMC). ChEMBL. 12723945
NT (functional) 0 In vitro ability compound to suppress the formation of TNF-aplha in human whole blood assay (WBA); NT means not tested ChEMBL. 12723945

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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